(1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one

C27H36O4 — CID 163127884

IUPAC(1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
SMILESCO[C@H]1CC(=O)[C@@H]2[C@@H]3C[C@@H]4CC[C@]5(CC[C@@H](Cc6ccccc6O)C5)[C@]3(C)[C@@]4(C)[C@@]12O
InChIInChI=1S/C27H36O4/c1-24-18-9-11-26(10-8-16(15-26)12-17-6-4-5-7-20(17)28)25(24,2)19(13-18)23-21(29)14-22(31-3)27(23,24)30/h4-7,16,18-19,22-23,28,30H,8-15H2,1-3H3/t16-,18-,19-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyDZQZPPMTZCGVOX-SUUNIBIPSA-N
MW424.58 g/mol
LogP4.51
Rot. Bonds3

About (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one

(1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one (PubChem CID 163127884) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one.

Molecular Properties

Compound Name(1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
PubChem CID163127884
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
SMILESCO[C@H]1CC(=O)[C@@H]2[C@@H]3C[C@@H]4CC[C@]5(CC[C@@H](Cc6ccccc6O)C5)[C@]3(C)[C@@]4(C)[C@@]12O
InChIInChI=1S/C27H36O4/c1-24-18-9-11-26(10-8-16(15-26)12-17-6-4-5-7-20(17)28)25(24,2)19(13-18)23-21(29)14-22(31-3)27(23,24)30/h4-7,16,18-19,22-23,28,30H,8-15H2,1-3H3/t16-,18-,19-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyDZQZPPMTZCGVOX-SUUNIBIPSA-N
XLogP4.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The IUPAC name of (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one (CID 163127884) is (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one.
What is the SMILES notation for (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The canonical SMILES for (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one is CO[C@H]1CC(=O)[C@@H]2[C@@H]3C[C@@H]4CC[C@]5(CC[C@@H](Cc6ccccc6O)C5)[C@]3(C)[C@@]4(C)[C@@]12O.
What is the InChIKey of (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The InChIKey is DZQZPPMTZCGVOX-SUUNIBIPSA-N. The full InChI is InChI=1S/C27H36O4/c1-24-18-9-11-26(10-8-16(15-26)12-17-6-4-5-7-20(17)28)25(24,2)19(13-18)23-21(29)14-22(31-3)27(23,24)30/h4-7,16,18-19,22-23,28,30H,8-15H2,1-3H3/t16-,18-,19-,22-,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
(1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one has a molecular weight of 424.58 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one is sourced from PubChem (CID 163127884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).